Ligand profile

4LL

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_06734 — conjugal transfer TrbF-like protein

Via homolog PDB 4aky UniProt Q7CEG3 Formula C₁₃H₁₆N₂O
Mol. weight 216.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
4LL
PDB
4aky
UniProt (similar protein)
Q7CEG3
Target protein
KP13_06734

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 216.28 Da
LogP (Crippen) 3.15
H-bond donors 2
H-bond acceptors 3
TPSA 45.15 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.31
Formula C₁₃H₁₆N₂O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 45.2
  • −1 ≤ LogP ≤ 5 3.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 216.3
  • LogP ≤ 5 3.15
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 45.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCNc1ccc2cccc(c2n1)O
InChI 
InChI=1S/C13H16N2O/c1-2-3-9-14-12-8-7-10-5-4-6-11(16)13(10)15-12/h4-8,16H,2-3,9H2,1H3,(H,14,15)
InChIKey 
JEHFWPXGFVJHCI-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF04335

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_06734.

ZINC 4

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)